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SmTm4

Alexandria ALEX

Alex-ID: agm013971397 · Space group: P-3m1 (#164)

Basic Information

Formula
SmTm4
Alex-ID
agm013971397
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
154.21
ų
Cell a
3.5428
Å
Cell b
3.5428
Å
Cell c
14.1873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm4
Sm
1.00 · 20.0%
Tm
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-22.5275
eV
Raw total energy
-22.5275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
8.3000
Total magnetisation
0.6211
μB

Additional Information

Prototype ID

AB4_266_spg164

Decomposition

SmTm15 Sm2Tm7

Computed at

2025-04-14 00:17:45

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013971397).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm013971397
data_agm013971397
_cell_length_a     3.54281
_cell_length_b     3.54281
_cell_length_c     14.18731
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       154.21485
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66667 0.33333 0.70484 1.00000
  Tm2 Tm 0.33333 0.66667 0.29516 1.00000
  Tm3 Tm 0.33333 0.66667 0.90226 1.00000
  Tm4 Tm 0.66667 0.33333 0.09774 1.00000
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